N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-phenylbutanamide

C21H21NO4 — CID 90576203

IUPACN-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-phenylbutanamide
SMILESO=C(CCCc1ccccc1)NCC#CCOc1ccc2c(c1)OCO2
InChIInChI=1S/C21H21NO4/c23-21(10-6-9-17-7-2-1-3-8-17)22-13-4-5-14-24-18-11-12-19-20(15-18)26-16-25-19/h1-3,7-8,11-12,15H,6,9-10,13-14,16H2,(H,22,23)
InChIKeyMKBDCHBZYCPSID-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.94
Rot. Bonds7

About N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-phenylbutanamide

N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-phenylbutanamide (PubChem CID 90576203) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-phenylbutanamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-phenylbutanamide
PubChem CID90576203
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC NameN-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-phenylbutanamide
SMILESO=C(CCCc1ccccc1)NCC#CCOc1ccc2c(c1)OCO2
InChIInChI=1S/C21H21NO4/c23-21(10-6-9-17-7-2-1-3-8-17)22-13-4-5-14-24-18-11-12-19-20(15-18)26-16-25-19/h1-3,7-8,11-12,15H,6,9-10,13-14,16H2,(H,22,23)
InChIKeyMKBDCHBZYCPSID-UHFFFAOYSA-N
XLogP2.94
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3,3-diphenylpropanamide
CID 90576204
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzamide
CID 90576137
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxyacetamide
CID 71803096
ethyl 4-[4-(1,3-benzodioxol-5-yloxy)but-2-ynylamino]-4-oxobutanoate
CID 71803097
2-(1,3-benzodioxol-5-yloxy)-N-(2-phenylethyl)acetamide
CID 7894443
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,2,2-trifluoroacetamide
CID 90576250
N-[4-(2-methylphenoxy)but-2-ynyl]-4-phenylbutanamide
CID 90575257
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,5-dimethylfuran-3-carboxamide
CID 71803128
1-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-(4-butoxyphenyl)urea
CID 90576293
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-phenyltriazole-4-carboxamide
CID 71803062
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-cyanobenzamide
CID 71803149
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxynaphthalene-1-carboxamide
CID 90576179

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-phenylbutanamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-phenylbutanamide (CID 90576203) is N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-phenylbutanamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-phenylbutanamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-phenylbutanamide is O=C(CCCc1ccccc1)NCC#CCOc1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-phenylbutanamide?
The InChIKey is MKBDCHBZYCPSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c23-21(10-6-9-17-7-2-1-3-8-17)22-13-4-5-14-24-18-11-12-19-20(15-18)26-16-25-19/h1-3,7-8,11-12,15H,6,9-10,13-14,16H2,(H,22,23).
What are the key properties of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-phenylbutanamide?
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-phenylbutanamide has a molecular weight of 351.40 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-4-phenylbutanamide is sourced from PubChem (CID 90576203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).